Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0074685

Structure

InChI Key BJSXLPVEEZIQQQ-UHFFFAOYSA-N
Smiles COC(=O)C(C)(C)C(C)(C)N
InChI
InChI=1S/C8H17NO2/c1-7(2,6(10)11-5)8(3,4)9/h9H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H17N1O2
Molecular Weight 159.13
AlogP 0.92
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 52.32
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 90886-53-6
NORMAN SUSDAT
PubChem 154495
ChemSpider 136115.0